An ab initio study on the structure of cyanuric fluoride
by Liu, Ruifeng; Zhou, Xuefeng
The equil. structure of cyanuric fluoride was optimized at both the SCF and second-order Moeller-Plesset (MP2) levels of theory. The MP2 geometrical parameters are in good agreement with electron-diffraction results, and, therefore, the electron-diffraction structure of cyanuric fluoride is theor. confirmed. The calcd. rotational const. of the MP2/6-311G* structure was only about 0.16% smaller than that from the high-resoln. spectroscopic studies. The good agreement between the calcd. rotational const. and that from the spectroscopic studies resolves the controversy concerning the mol. structure of cyanuric fluoride noted previously.
- Journal
- Journal of Molecular Structure-Theochem
- Volume
- 99
- Issue
- 1
- Year
- 1993
- Start Page
- 21-24
- URL
- https://dx.doi.org/10.1016/0166-1280(93)87090-z
- ISBN/ISSN
- 0166-1280
- DOI
- 10.1016/0166-1280(93)87090-z